2-methylbut-3-en-2-yl prop-2-enoate

C8H12O2 — CID 10582866

IUPAC2-methylbut-3-en-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C=C
InChIInChI=1S/C8H12O2/c1-5-7(9)10-8(3,4)6-2/h5-6H,1-2H2,3-4H3
InChIKeyPBDIMMDVZQTUEN-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds3

About 2-methylbut-3-en-2-yl prop-2-enoate

2-methylbut-3-en-2-yl prop-2-enoate (PubChem CID 10582866) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl prop-2-enoate
PubChem CID10582866
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-methylbut-3-en-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C=C
InChIInChI=1S/C8H12O2/c1-5-7(9)10-8(3,4)6-2/h5-6H,1-2H2,3-4H3
InChIKeyPBDIMMDVZQTUEN-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl prop-2-enoate?
The IUPAC name of 2-methylbut-3-en-2-yl prop-2-enoate (CID 10582866) is 2-methylbut-3-en-2-yl prop-2-enoate.
What is the SMILES notation for 2-methylbut-3-en-2-yl prop-2-enoate?
The canonical SMILES for 2-methylbut-3-en-2-yl prop-2-enoate is C=CC(=O)OC(C)(C)C=C.
What is the InChIKey of 2-methylbut-3-en-2-yl prop-2-enoate?
The InChIKey is PBDIMMDVZQTUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-7(9)10-8(3,4)6-2/h5-6H,1-2H2,3-4H3.
What are the key properties of 2-methylbut-3-en-2-yl prop-2-enoate?
2-methylbut-3-en-2-yl prop-2-enoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl prop-2-enoate is sourced from PubChem (CID 10582866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).